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PUBCHEM-ZINC00544353

 MMsINC code: MMs02701392
Type: Neutral
Formula: C18H27N3O3
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)c1cccc(C)c1C)C(C)C
InChI:   InChI=1/C18H27N3O3/c1-12(2)16(17(22)23)19-18(24)21-10-8-20(9-11-21)15-7-5-6-13(3)14(15)4/h5-7,12,16H,8-11H2,1-4H3,(H,19,24)(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -2.72991  SlogP: 2.24424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719747  Sterimol/B1: 3.13433  Sterimol/B2: 3.69072  Sterimol/B3: 4.67815
  Sterimol/B4: 5.14771  Sterimol/L: 17.0623 
 
 Surface and Volume Properties
  Accessible surface: 594.387  Positive charged surface: 410.378  Negative charged surface: 184.009  Volume: 331.75
  Hydrophobic surface: 438.444  Hydrophilic surface: 155.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02701393
PUBCHEM-ZINC00544353